{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 852813
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CC1OCCOC1
• InChI: InChI=1S/C19H25N3O4/c1-21(12-16-13-23-5-6-24-16)10-15-11-22(2)20-19(15)14-3-4-17-18(9-14)26-8-7-25-17/h3-4,9,11,16H,5-8,10,12-13H2,1-2H3
• InChIKey: YHXWFBAWNRSFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0068845
• LogD (pH = 7.4): 0.7662789
• Log P: 1.683002
• 摩尔折射率: 109.0139 cm^3
• 极化性: 39.21942 Å^3
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -0.59
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 5